MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02791785

Type: Neutral
Formula: C₁₃H₁₁BrO

SMILES:

Brc1ccccc1-c1ccccc1CO

InChI:

InChI=1/C13H11BrO/c14-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-15/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2145 kcal/mol

Physical Properties
Molecular Weight: 263.134 g/mol	logS: -4.67267	SlogP: 3.8748	Reactive groups: 0

Topological Properties
Globularity: 0.136683	Sterimol/B1: 3.26909	Sterimol/B2: 3.53956	Sterimol/B3: 4.36884
Sterimol/B4: 5.89782	Sterimol/L: 12.0957

Surface and Volume Properties
Accessible surface: 421.91	Positive charged surface: 209.074	Negative charged surface: 211.452	Volume: 218.5
Hydrophobic surface: 369.306	Hydrophilic surface: 52.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.